2-methyl-3-(3-methylbutanoyl)-1-phenylbenzo[f]indole-4,9-dione

C24H21NO3 — CID 71416396

IUPAC2-methyl-3-(3-methylbutanoyl)-1-phenylbenzo[f]indole-4,9-dione
SMILESCc1c(C(=O)CC(C)C)c2c(n1-c1ccccc1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H21NO3/c1-14(2)13-19(26)20-15(3)25(16-9-5-4-6-10-16)22-21(20)23(27)17-11-7-8-12-18(17)24(22)28/h4-12,14H,13H2,1-3H3
InChIKeyPKIBZXOSZHJNOR-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.79
Rot. Bonds4

About 2-methyl-3-(3-methylbutanoyl)-1-phenylbenzo[f]indole-4,9-dione

2-methyl-3-(3-methylbutanoyl)-1-phenylbenzo[f]indole-4,9-dione (PubChem CID 71416396) has the molecular formula C24H21NO3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-methyl-3-(3-methylbutanoyl)-1-phenylbenzo[f]indole-4,9-dione.

Molecular Properties

Compound Name2-methyl-3-(3-methylbutanoyl)-1-phenylbenzo[f]indole-4,9-dione
PubChem CID71416396
Molecular FormulaC24H21NO3
Molecular Weight371.44 g/mol
Exact Mass371.15
IUPAC Name2-methyl-3-(3-methylbutanoyl)-1-phenylbenzo[f]indole-4,9-dione
SMILESCc1c(C(=O)CC(C)C)c2c(n1-c1ccccc1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H21NO3/c1-14(2)13-19(26)20-15(3)25(16-9-5-4-6-10-16)22-21(20)23(27)17-11-7-8-12-18(17)24(22)28/h4-12,14H,13H2,1-3H3
InChIKeyPKIBZXOSZHJNOR-UHFFFAOYSA-N
XLogP4.79
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 2-methyl-3-(3-methylbutanoyl)-1-phenylbenzo[f]indole-4,9-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-methylbutanoyl)-1-phenylbenzo[f]indole-4,9-dione?
The IUPAC name of 2-methyl-3-(3-methylbutanoyl)-1-phenylbenzo[f]indole-4,9-dione (CID 71416396) is 2-methyl-3-(3-methylbutanoyl)-1-phenylbenzo[f]indole-4,9-dione.
What is the SMILES notation for 2-methyl-3-(3-methylbutanoyl)-1-phenylbenzo[f]indole-4,9-dione?
The canonical SMILES for 2-methyl-3-(3-methylbutanoyl)-1-phenylbenzo[f]indole-4,9-dione is Cc1c(C(=O)CC(C)C)c2c(n1-c1ccccc1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-methyl-3-(3-methylbutanoyl)-1-phenylbenzo[f]indole-4,9-dione?
The InChIKey is PKIBZXOSZHJNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3/c1-14(2)13-19(26)20-15(3)25(16-9-5-4-6-10-16)22-21(20)23(27)17-11-7-8-12-18(17)24(22)28/h4-12,14H,13H2,1-3H3.
What are the key properties of 2-methyl-3-(3-methylbutanoyl)-1-phenylbenzo[f]indole-4,9-dione?
2-methyl-3-(3-methylbutanoyl)-1-phenylbenzo[f]indole-4,9-dione has a molecular weight of 371.44 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-methylbutanoyl)-1-phenylbenzo[f]indole-4,9-dione is sourced from PubChem (CID 71416396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).